SMILES string | label int64 | InChI_Key string | scaffold string |
|---|---|---|---|
CC1=C[C@H]2[C@H]([C@H](O)C[C@]3(C)[C@H]2C[C@H](C)[C@]3(O)C(=O)COC(=O)c2cccc(S(=O)(=O)O)c2)[C@]2(C)Cc3cnn(-c4ccccc4)c3C=C12 | 1 | ZKIDWWQMNXGYHV-DEFMYHFKSA-N | O=C(OCC(=O)C1CC[C@@H]2C1CC[C@@H]1C3Cc4cnn(-c5ccccc5)c4C=C3C=C[C@@H]12)c1ccccc1 |
CN1CCN(c2cc3c(nn2)Oc2ccccc2N3C)CC1 | 1 | SDYYIRPAZHJOLM-UHFFFAOYSA-N | c1ccc2c(c1)Nc1cc(N3CCNCC3)nnc1O2 |
CN1CCC[C@@H](N2N[C@@H](Cc3ccc(Cl)cc3)c3ccccc3C2=O)CC1 | 1 | DUNULQYLPMQQTP-NQIIRXRSSA-N | O=C1c2ccccc2[C@H](Cc2ccccc2)NN1[C@@H]1CCCNCC1 |
Cc1c2c(cn1C)NC(=O)CN=C2c1ccccc1 | 1 | CNWSHOJSFGGNLC-UHFFFAOYSA-N | O=C1CN=C(c2ccccc2)c2c[nH]cc2N1 |
CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@@H](N)C(=O)O)C(=O)N2[C@H]1C(=O)O | 0 | MIFYHUACUWQUKT-GPUHXXMPSA-N | O=C1C[C@H]2SCCN12 |
CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O)N2[C@H]1C(=O)O | 0 | MIFYHUACUWQUKT-GTQWGBSQSA-N | O=C1C[C@H]2SCCN12 |
C=CCSCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O | 0 | QULKGELYPOJSLP-WCABBAIRSA-N | O=C1C[C@H]2SCCN12 |
CC1(C)S[C@@H]2[C@H](NC(=O)CCCC(N)C(=O)O)C(=O)N2[C@H]1C(=O)O | 0 | MIFYHUACUWQUKT-RTYLBGOGSA-N | O=C1C[C@H]2SCCN12 |
CC1(C)S[C@@H]2[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)C(=O)N2[C@@H]1C(=O)O | 0 | MIFYHUACUWQUKT-DYUFWOLASA-N | O=C1C[C@H]2SCCN12 |
CCC(=O)O[C@]1(C(=O)SCCl)[C@H](C)C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 1 | MVLBCBPGBUAVJQ-ZHLGSTKJSA-N | O=C1C=CC2C(=C1)CCC1C2CCC2CCC[C@H]21 |
C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C | 1 | JWRMHDSINXPDHB-UZNGINFASA-N | O=C1C=CC2C(=C1)CCC1C2CCC2CCC[C@H]21 |
CC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C | 1 | ARPLCFGLEYFDCN-QQWPTOKYSA-N | O=C1C=CC2C(=C1)CCC1C2CCC2CCC[C@H]21 |
CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 1 | BOBLHFUVNSFZPJ-QRWQUSLKSA-N | O=C1C=CC2C(=C1)CCC1C2CCC2CCC[C@H]21 |
CC12C=C(Br)C(=O)C=C1[C@H](F)CC1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F | 1 | MYZDPUZXMFCPMU-ZQPUQSGHSA-N | O=C1C=CC2C(=C1)CCC1C2CCC2CCC[C@H]21 |
CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 1 | WYQPLTPSGFELIB-QBEKIVKJSA-N | O=C1C=CC2C(=C1)CCC1C2CCC2CCC[C@H]21 |
CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 1 | XGMPVBXKDAHORN-JPWODYJLSA-N | O=C1C=CC2C(=C1)CCC1C2CCC2CCC[C@H]21 |
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2C3C[C@@H](F)C4=CC(=O)C(Br)=CC4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 1 | YCISZOVUHXIOFY-BMVWJPTASA-N | O=C1C=CC2C(=C1)CCC1C2CCC2CCC[C@H]21 |
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2C3CC(F)(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 1 | YXKFATPOEMHNMJ-QWQIBRKESA-N | O=C1C=CC2C(=C1)CCC1C2CCC2CCC[C@H]21 |
C[C@@H]1C[C@H]2C3CC(F)(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 1 | QVTPFMPYKMLGGK-QISVQQBFSA-N | O=C1C=CC2C(=C1)CCC1C2CCC2CCC[C@H]21 |
C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](F)C[C@]2(C)[C@H]1C(=O)CO | 1 | MBRXSOUHUFBPQC-OWCYHNTLSA-N | O=C1C=CC2C(=C1)CCC1C2CCC2CCC[C@H]21 |
C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C | 1 | SXYZQZLHAIHKKY-ZECXFQPCSA-N | O=C1C=CC2C(=C1)CCC1C2CCC2CCC[C@H]21 |
C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO | 1 | OGPWIDANBSLJPC-OWCYHNTLSA-N | O=C1C=CC2C(=C1)CCC1C2CCC2CCC[C@H]21 |
C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C | 1 | UWGRWFCLGQWKPR-ZECXFQPCSA-N | O=C1C=CC2C(=C1)CCC1C2CCC2CCC[C@H]21 |
C[C@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl | 1 | FCSHDIVRCWTZOX-QXWZOJGBSA-N | O=C1C=CC2C(=C1)CCC1C2CCC2CCC[C@H]21 |
C[C@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 1 | WXURHACBFYSXBI-SAUAJTDHSA-N | O=C1C=CC2C(=C1)CCC1C2CCC2CCC[C@H]21 |
CCN[C@H](Cc1ccccc1)[C@H]1CCCO1 | 1 | DOFCLOLKFGSRTG-ZIAGYGMSSA-N | c1ccc(CC[C@H]2CCCO2)cc1 |
CCN[C@@H](Cc1ccccc1)[C@H]1CCCO1 | 1 | DOFCLOLKFGSRTG-UONOGXRCSA-N | c1ccc(CC[C@H]2CCCO2)cc1 |
C/C(=C/CCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1 | 1 | YBPJJOQQWQASHM-SWNXQHNESA-N | O=C1NCN(c2ccccc2)C12CCN(CCC=Cc1ccccc1)CC2 |
CC(=CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1 | 1 | YBPJJOQQWQASHM-UHFFFAOYSA-N | O=C1NCN(c2ccccc2)C12CCN(CCC=Cc1ccccc1)CC2 |
C/C(=C\CCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1 | 1 | YBPJJOQQWQASHM-KPSZGOFPSA-N | O=C1NCN(c2ccccc2)C12CCN(CCC=Cc1ccccc1)CC2 |
Cc1ccc(CS(=O)(=O)N[C@H](c2ccccn2)C2CC(O)C2)cc1 | 1 | FMNKYPFZTDILJJ-HTWSVDAQSA-N | O=S(=O)(Cc1ccccc1)N[C@H](c1ccccn1)C1CCC1 |
Cc1nc(N2CCc3ccccc3CC2)c(C#N)c(=O)n1CC(F)(F)F | 1 | VYODYBAKJVHDFG-UHFFFAOYSA-N | O=c1cc(N2CCc3ccccc3CC2)nc[nH]1 |
CCn1c(C)nc(N2CCc3ccccc3CC2)c([N+](=O)[O-])c1=O | 1 | UYRXYSZUALFOLT-UHFFFAOYSA-N | O=c1cc(N2CCc3ccccc3CC2)nc[nH]1 |
N#Cc1c(N2CCc3ccccc3CC2)ncn(CCO)c1=O | 1 | NEMPTYBDKRDGHY-UHFFFAOYSA-N | O=c1cc(N2CCc3ccccc3CC2)nc[nH]1 |
NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)cc1 | 0 | FMZXNVLFJHCSAF-DNVCBOLYSA-N | O=C(Cc1cccs1)N[C@@H]1C(=O)N2C=C(C[n+]3ccccc3)CS[C@H]12 |
O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12 | 0 | CZTQZXZIADLWOZ-CRAIPNDOSA-N | O=C(Cc1cccs1)N[C@@H]1C(=O)N2C=C(C[n+]3ccccc3)CS[C@H]12 |
O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12 | 0 | CZTQZXZIADLWOZ-CRAIPNDOSA-O | O=C(Cc1cccs1)N[C@@H]1C(=O)N2C=C(C[n+]3ccccc3)CS[C@H]12 |
NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)cc1 | 0 | FMZXNVLFJHCSAF-DNVCBOLYSA-O | O=C(Cc1cccs1)N[C@@H]1C(=O)N2C=C(C[n+]3ccccc3)CS[C@H]12 |
CN(C)CCCN1c2ccccc2S(=O)c2ccccc21 | 1 | KSHDHDWHIWBNHA-UHFFFAOYSA-N | O=S1c2ccccc2Nc2ccccc21 |
CCCNC(=O)N1C[C@H](c2ccccc2)OC1=O | 1 | AUVLZBKTWSCAIM-LLVKDONJSA-N | O=C1NC[C@H](c2ccccc2)O1 |
NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CSC12)c1ccc(O)cc1 | 0 | UOCJDOLVGGIYIQ-UHFFFAOYSA-N | O=C(Cc1ccccc1)NC1C(=O)N2C=C(CSc3cn[nH]n3)CSC12 |
CC=CC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N1C | 1 | DDPJWUQJQMKQIF-UHFFFAOYSA-N | O=C1CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN1 |
CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C | 0 | PMATZTZNYRCHOR-UHFFFAOYSA-N | O=C1CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN1 |
C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 0 | PMATZTZNYRCHOR-ZGRQSANDSA-N | O=C1CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN1 |
C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 0 | PMATZTZNYRCHOR-CGLBZJNRSA-N | O=C1CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN1 |
C/C=C/CC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C | 1 | PMATZTZNYRCHOR-IMVLJIQESA-N | O=C1CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN1 |
C/C=C/C(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N1C | 1 | DDPJWUQJQMKQIF-IMVLJIQESA-N | O=C1CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN1 |
C/C=C/[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C | 1 | DDPJWUQJQMKQIF-MEUMUNIMSA-N | O=C1CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN1 |
C/C=C/[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C | 1 | DDPJWUQJQMKQIF-XPNZOOHZSA-N | O=C1CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN1 |
C/C=C/C[C@H](C)[C@@H](O)[C@@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 0 | PMATZTZNYRCHOR-YPRQZUOFSA-N | O=C1CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN1 |
CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2C3=C4C(=CC=NC4C=CC3)CC21 | 0 | GBHJOKBTFIOIRW-UHFFFAOYSA-N | O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1CNC2CC3=CC=NC4C=CCC(=C34)C2C1 |
CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 | 0 | XMAYWYJOQHXEEK-OZXSUGGESA-N | c1ccc([C@@]2(Cn3ccnc3)OC[C@H](COc3ccc(N4CCNCC4)cc3)O2)cc1 |
CCc1cccc2c1NC1C2CCOC1(CC(=O)O)CC(=O)O | 1 | QCUASDSAPGSBPR-UHFFFAOYSA-N | c1ccc2c(c1)NC1COCCC21 |
CC(=O)OC1CCC2(C)C3CCC4(C)C(C(C)CCCC(C)C)CCC4C3CC(Br)C2C1Br | 1 | NJTAPFKGQYWFQM-UHFFFAOYSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
CC(=O)OC1CCC2(C)C3CCC4(C)C(C(C)CCCC(C)C)CCC4C3CC(Br)C2(Br)C1 | 1 | ISLUIHYFJMYECW-UHFFFAOYSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
CC(=O)C1CCC2C3CCC4CC(C)(O)CCC4(C)C3CCC12C | 1 | PGTVWKLGGCQMBR-UHFFFAOYSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
CCOC1CC2(C)C(CCC3C4CCC(C(C)=O)C4(C)CC(N(C)C)C32)CC1O | 1 | NCGLTZSBTFVVAW-UHFFFAOYSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C | 1 | AURFZBICLPNKBZ-UHFFFAOYSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
CC(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4[C@H](C)CCCC(C)C)C3C[C@@H](Br)[C@@]2(Br)C1 | 1 | ISLUIHYFJMYECW-LGLMIGHXSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C | 0 | RUDATBOHQWOJDD-UHFFFAOYSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C | 0 | BHTRKEVKTKCXOH-UHFFFAOYSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
COc1ccc(CCN2CCN(CCCc3ccccc3I)CC2)cc1OC | 1 | LHOYUXJXXWOBNI-UHFFFAOYSA-N | c1ccc(CCCN2CCN(CCc3ccccc3)CC2)cc1 |
COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1 | 0 | RXWNCPJZOCPEPQ-UHFFFAOYSA-N | O=C(CCc1ccccc1)NC1COC(n2cnc3cncnc32)C1 |
CN1CCN(CCCCN2C(=O)CN(/N=C\c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1 | 1 | MREBEPTUUMTTIA-XYGWBWBKSA-N | O=C1CN(/N=C\c2ccc(-c3ccccc3)o2)C(=O)N1CCCCN1CCNCC1 |
CN(C)CCCn1cc(-c2ccccc2)c(-c2ccccc2)n1 | 1 | NELSQLPTEWCHQW-UHFFFAOYSA-N | c1ccc(-c2c[nH]nc2-c2ccccc2)cc1 |
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C | 0 | WDZCUPBHRAEYDL-LYDPARFQSA-N | O=C1/C=C\C=C\CCCCCCCC/C=C/OC2Oc3ccc4cc(c(C=NN5CCN(C6CCCC6)CC5)cc4c3C2=O)N1 |
CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(/C=C/c3scnc3C)CSC12)c1csc(N)n1 | 0 | KMIPKYQIOVAHOP-AIDWPQALSA-N | N=C(C(=O)NC1C(=O)N2C=C(/C=C/c3cncs3)CSC12)c1cscn1 |
CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C/c3scnc3C)CSC12)c1csc(N)n1 | 0 | AFZFFLVORLEPPO-IAYONZFOSA-N | N=C(C(=O)NC1C(=O)N2C=C(/C=C/c3cncs3)CSC12)c1cscn1 |
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@]1(C)O | 0 | AGOYDEPGAOXOCK-UYLHGGFJSA-N | O=C1CCCCOC(=O)C[C@H](O[C@H]2CCCCO2)C[C@@H](O[C@H]2CCCCO2)CCC1 |
CCOC(=O)N1CSCC1C(=O)O | 0 | XBJWOGLKABXFJE-UHFFFAOYSA-N | C1CSCN1 |
CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C12CO2 | 1 | PHHROXLDZHUIGO-UHFFFAOYSA-N | C1=CC2CCC3(CO3)C2CO1 |
COc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC | 1 | PCIWCYUKRZFCMF-LDLYASANSA-N | O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1ccccc1 |
CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12 | 0 | SECKRCOLJRRGGV-UHFFFAOYSA-N | O=c1[nH]c(-c2cccc(S(=O)(=O)N3CCNCC3)c2)nn2cncc12 |
CC1CCN(CCC2CCN2S(=O)(=O)c2cccc(O)c2)CC1 | 1 | CHWBZTWZASGQHM-UHFFFAOYSA-N | O=S(=O)(c1ccccc1)N1CCC1CCN1CCCCC1 |
CC[C@H](C)[C@H]1O[C@@]2(CC[C@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)C=CC=C3COC4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 | 1 | AZSNMRSAGSSBNP-YNDFUGBWSA-N | O=C1O[C@H]2C[C@@H](CC=C[C@@H](O[C@H]3CC[C@@H](O[C@H]4CCCCO4)CO3)CC=CC=C3COC4CC=C[C@@H]1C34)O[C@]1(CCCCO1)C2 |
Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc2CC4)C=C3)c1 | 0 | KSXLETNRCMCRAQ-UHFFFAOYSA-N | C1=Cc2nc1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)CC1 |
CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O | 0 | IUAYMJGZBVDSGL-XNNAEKOYSA-N | O=C1CNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)CN1 |
CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC1=O | 0 | OYZMGRXDYJEEOD-ZYPTXNKMSA-N | O=C1CNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)CN1 |
CC#CCC(C)C(O)C=CC1C(O)CC2CC(=CCCCC(=O)OCC(=O)c3ccccc3)CC21 | 0 | CZUMMMDKQYRZDP-UHFFFAOYSA-N | O=C(CCCC=C1CC2CCCC2C1)OCC(=O)c1ccccc1 |
CC#CCC(C)C(O)/C=C/C1C(O)CC2C/C(=C/CCCC(=O)OCC(=O)c3ccccc3)CC21 | 0 | CZUMMMDKQYRZDP-JCAXBLPDSA-N | O=C(CCCC=C1CC2CCCC2C1)OCC(=O)c1ccccc1 |
CCC1(c2ccccc2)OCC(C2CCCCN2)O1 | 1 | INOYCBNLWYEPSB-UHFFFAOYSA-N | c1ccc(C2OCC(C3CCCCN3)O2)cc1 |
CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1 | 1 | YKLOEMVVJJXXQV-HNNXBMFYSA-N | O=C(Cc1ccccc1)N1CCNC[C@H]1CN1CCCC1 |
Nc1cc(OCC2CC2)c(C(=O)N[C@H]2CN3CCC2CC3)cc1Cl | 1 | DBQMQBCSKXTCIJ-INIZCTEOSA-N | O=C(N[C@H]1CN2CCC1CC2)c1ccccc1OCC1CC1 |
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 | 0 | IZEKFCXSFNUWAM-UHFFFAOYSA-N | c1nc(N2CCCCC2)c2ncnc(N3CCCCC3)c2n1 |
COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C | 1 | LLJFMFZYVVLQKT-UHFFFAOYSA-N | O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCN2C(=O)Cc3ccccc3C2=O)cc1 |
CC1(C)SC2C(NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2C1C(=O)O | 0 | JIRBAUWICKGBFE-UHFFFAOYSA-N | O=C(NC1C(=O)N2CCSC12)C(C(=O)Oc1ccc2c(c1)CCC2)c1ccccc1 |
CC(=O)c1c(C)nn(CCC(=O)N2CCC[C@H]2c2n[nH]c(C)n2)c1C | 0 | DRPIJUUCIRBKHX-AWEZNQCLSA-N | O=C(CCn1cccn1)N1CCC[C@H]1c1nc[nH]n1 |
C=CCON=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1 | 1 | DTMPGSXFUXZBDK-UHFFFAOYSA-N | N=C1CN=C(c2ccccc2)c2ccccc2N1 |
CC(C)N1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1 | 1 | XHOJAWVAWFHGHL-UHFFFAOYSA-N | O=C(Cc1ccccc1)N(c1ccccc1)C1CCNCC1 |
CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C | 0 | NPGNOVNWUSPMDP-XZDBBAETSA-N | O=C1[C@@H](N=CN2CCCCCC2)[C@H]2SCCN12 |
CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C | 0 | XHKFBADIZIDYBU-UCMJJCQDSA-N | O=C1[C@@H](N=CN2CCCCCC2)[C@H]2SCCN12 |
CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O | 0 | BWWVAEOLVKTZFQ-NTZNESFSSA-N | O=C1[C@@H](N=CN2CCCCCC2)[C@H]2SCCN12 |
CCOC(=O)O[C@H](C)OC(=O)[C@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C | 0 | XHKFBADIZIDYBU-KCYZZUKISA-N | O=C1[C@@H](N=CN2CCCCCC2)[C@H]2SCCN12 |
CC(C)(C)C(=O)OCOC(=O)[C@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C | 0 | NPGNOVNWUSPMDP-BFYDXBDKSA-N | O=C1[C@@H](N=CN2CCCCCC2)[C@H]2SCCN12 |
O=C1N([C@@H](O)C(Cl)(Cl)Cl)CNC1(c1ccccc1)c1ccccc1 | 1 | UXTUMHQBXBTZOF-HNNXBMFYSA-N | O=C1NCNC1(c1ccccc1)c1ccccc1 |
O=C1N(C(O)C(Cl)(Cl)Cl)CNC1(c1ccccc1)c1ccccc1 | 1 | UXTUMHQBXBTZOF-UHFFFAOYSA-N | O=C1NCNC1(c1ccccc1)c1ccccc1 |
O=C1NCNC1(c1ccccc1)c1ccccc1 | 1 | FEJIIZAOQRTGPC-UHFFFAOYSA-N | O=C1NCNC1(c1ccccc1)c1ccccc1 |
O=C1N([C@H](O)C(Cl)(Cl)Cl)CNC1(c1ccccc1)c1ccccc1 | 1 | UXTUMHQBXBTZOF-OAHLLOKOSA-N | O=C1NCNC1(c1ccccc1)c1ccccc1 |
Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1 | 0 | PWACSDKDOHSSQD-IUTFFREVSA-N | C(\CN1CCCC1)=C(\c1ccccc1)c1ccccn1 |
CC1OC2(CS1)CN1CCC2CC1 | 0 | WUTYZMFRCNBCHQ-UHFFFAOYSA-N | C1OC2(CS1)CN1CCC2CC1 |
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